3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine

C15H22BrClFN — CID 106763830

IUPAC3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
SMILESCC(C)(C)NCCC(C)(C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H22BrClFN/c1-14(2,3)19-9-8-15(4,5)10-6-7-11(16)12(17)13(10)18/h6-7,19H,8-9H2,1-5H3
InChIKeyIOWXWNTYEPPJOS-UHFFFAOYSA-N
MW350.70 g/mol
LogP5.30
Rot. Bonds4

About 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine

3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine (PubChem CID 106763830) has the molecular formula C15H22BrClFN and a molecular weight of 350.70 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
PubChem CID106763830
Molecular FormulaC15H22BrClFN
Molecular Weight350.70 g/mol
Exact Mass349.06
IUPAC Name3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
SMILESCC(C)(C)NCCC(C)(C)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C15H22BrClFN/c1-14(2,3)19-9-8-15(4,5)10-6-7-11(16)12(17)13(10)18/h6-7,19H,8-9H2,1-5H3
InChIKeyIOWXWNTYEPPJOS-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-chloro-4-(4-chloro-2-methylpentan-2-yl)-3-fluorobenzene
CID 106763531
2-(4-bromo-3-chloro-2-fluorophenyl)-1-(propylamino)propan-2-ol
CID 106763756
N-tert-butyl-3-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 81022530
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-2-methylpropan-1-amine
CID 106763465
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4-bromo-2-chlorophenyl)ethanol
CID 106761513
4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 106273338
2-(4-bromo-3-chloro-2-fluorophenyl)-1-(4-fluorophenyl)propan-2-amine
CID 106761676
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(2-fluorophenyl)propan-1-amine
CID 106761671
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4-methylphenyl)ethanol
CID 106761227
N-tert-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 107290764
N-ethyl-3-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81021760

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine?
The IUPAC name of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine (CID 106763830) is 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine is CC(C)(C)NCCC(C)(C)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine?
The InChIKey is IOWXWNTYEPPJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClFN/c1-14(2,3)19-9-8-15(4,5)10-6-7-11(16)12(17)13(10)18/h6-7,19H,8-9H2,1-5H3.
What are the key properties of 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine?
3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine has a molecular weight of 350.70 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chloro-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine is sourced from PubChem (CID 106763830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).